1-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-2-methyl-1,4-diazepan-5-one

• ChemBase编号: 685451
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(n(c2ccc(cc2)OC)ccn1)CN1CCC(=O)NCC1C
• Canonical SMILES: COc1ccc(cc1)n1ccnc1CN1CCC(=O)NCC1C
• InChI: InChI=1S/C17H22N4O2/c1-13-11-19-17(22)7-9-20(13)12-16-18-8-10-21(16)14-3-5-15(23-2)6-4-14/h3-6,8,10,13H,7,9,11-12H2,1-2H3,(H,19,22)
• InChIKey: PQCNPSFQAUTCQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-2-methyl-1,4-diazepan-5-one
• IUPAC传统名: 1-{[1-(4-methoxyphenyl)imidazol-2-yl]methyl}-2-methyl-1,4-diazepan-5-one
• 别名: 1-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-2-methyl-1,4-diazepan-5-one

理论计算性质

Provided by Chembridge

• Log P: 1.62
• LOG S: -2.88
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 98.292 cm^3
• 极化性: 34.82171 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.357547
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.45001462
• LogD (pH = 7.4): 0.8369354
• Log P: 0.97008187